1,1'-bis(10-carboxydecyl)-[4,4'-bipyridine]-1,1'-diium | SBID = 2587 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 2
PubChem TPSA/Å2:
Ertl TPSA/Å2: 82.36
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): 10.98
Charge: 2.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 0.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C32H50N2O4++
M / g/mol: 526.7504
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: 1,1'-bis(10-carboxydecyl)-[4,4'-bipyridine]-1,1'-diium
  • Preferred Abbreviation:
  • IUPAC Name:
  • CAS:
  • CID: -1145
  • InChiKey: KPIGTEQFKHOWSQ-UHFFFAOYSA-P
  • InChi: InChI=1S/C32H48N2O4/c35-31(36)17-13-9-5-1-3-7-11-15-23-33-25-19-29(20-26-33)30-21-27-34(28-22-30)24-16-12-8-4-2-6-10-14-18-32(37)38/h19-22,25-28H,1-18,23-24H2/p+2
  • CanoSmiles: OC(=O)CCCCCCCCCC[n+]1ccc(cc1)c1cc[n+](cc1)CCCCCCCCCCC(=O)O
  • IsoSmiles: OC(CCCCCCCCCC[N+](C=C1)=CC=C1C2=CC=[N+](CCCCCCCCCCC(O)=O)C=C2)=O